(8S)-2-(2,5-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 200748
• Molecular Formular: C31H31N3O6
• Molecular Mass: 541.59434
• Monoisotopic Mass: 541.22128573
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1cc(c(cc1)OC)OC)c1c([nH]3)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccc(c(c1)OC)OC)OC
• InChI: InChI=1S/C31H31N3O6/c1-37-19-10-12-25(38-2)22(14-19)30-29-21(20-7-5-6-8-23(20)32-29)15-24-31(36)33(17-28(35)34(24)30)16-18-9-11-26(39-3)27(13-18)40-4/h5-14,24,30,32H,15-17H2,1-4H3/t24-,30?/m0/s1
• InChIKey: RURUIAPKNYLBTH-YJJLJQPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2,5-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-2-(2,5-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164256658
• PubChem CID: 16399702

CALCULATED PROPERTIES

• Acid pKa: 15.167738
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.109895
• LogD (pH = 7.4): 3.109895
• Log P: 3.109895
• Molar Refractivity: 148.7801 cm^3
• Polarizability: 58.625816 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds